USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 ASN : amide:sc= 0.565 K(o=1.5,f=-6.8!) USER MOD Set 1.2: A 15 THR OG1 : rot 82:sc= 0.893 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 175:sc=-0.00481 (180deg=-0.0495) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.07 K(o=1.1,f=-7.3!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.256 K(o=0.26,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -8.773 -4.370 2.247 1.00 0.00 N ATOM 26 CA LEU A 2 -8.221 -4.009 0.930 1.00 0.00 C ATOM 27 C LEU A 2 -9.055 -4.626 -0.222 1.00 0.00 C ATOM 28 O LEU A 2 -9.800 -5.583 0.023 1.00 0.00 O ATOM 29 CB LEU A 2 -6.751 -4.485 0.861 1.00 0.00 C ATOM 30 CG LEU A 2 -5.755 -3.707 1.743 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.411 -4.431 1.788 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.506 -2.304 1.199 1.00 0.00 C ATOM 0 HA LEU A 2 -8.264 -2.927 0.809 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.715 -5.537 1.145 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.416 -4.423 -0.175 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.194 -3.642 2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.717 -3.871 2.414 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.549 -5.429 2.203 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.006 -4.510 0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.799 -1.783 1.845 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.095 -2.372 0.192 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.446 -1.753 1.171 1.00 0.00 H new ATOM 44 N PRO A 3 -8.952 -4.116 -1.470 1.00 0.00 N ATOM 45 CA PRO A 3 -9.660 -4.671 -2.630 1.00 0.00 C ATOM 46 C PRO A 3 -9.128 -6.065 -3.040 1.00 0.00 C ATOM 47 O PRO A 3 -8.078 -6.492 -2.543 1.00 0.00 O ATOM 48 CB PRO A 3 -9.506 -3.639 -3.761 1.00 0.00 C ATOM 49 CG PRO A 3 -8.918 -2.399 -3.093 1.00 0.00 C ATOM 50 CD PRO A 3 -8.175 -2.960 -1.889 1.00 0.00 C ATOM 0 HA PRO A 3 -10.710 -4.839 -2.392 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.850 -4.011 -4.547 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.467 -3.418 -4.226 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.247 -1.862 -3.764 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.697 -1.698 -2.793 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.156 -3.244 -2.152 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.104 -2.222 -1.090 1.00 0.00 H new ATOM 58 N PRO A 4 -9.802 -6.786 -3.961 1.00 0.00 N ATOM 59 CA PRO A 4 -9.436 -8.153 -4.347 1.00 0.00 C ATOM 60 C PRO A 4 -7.966 -8.320 -4.770 1.00 0.00 C ATOM 61 O PRO A 4 -7.479 -7.657 -5.690 1.00 0.00 O ATOM 62 CB PRO A 4 -10.409 -8.540 -5.467 1.00 0.00 C ATOM 63 CG PRO A 4 -11.652 -7.716 -5.133 1.00 0.00 C ATOM 64 CD PRO A 4 -11.056 -6.413 -4.602 1.00 0.00 C ATOM 0 HA PRO A 4 -9.519 -8.816 -3.486 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.012 -8.293 -6.452 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.620 -9.609 -5.468 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.275 -7.548 -6.011 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.277 -8.209 -4.388 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.886 -5.702 -5.411 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.731 -5.934 -3.893 1.00 0.00 H new ATOM 72 N GLY A 5 -7.262 -9.226 -4.086 1.00 0.00 N ATOM 73 CA GLY A 5 -5.856 -9.570 -4.331 1.00 0.00 C ATOM 74 C GLY A 5 -4.807 -8.668 -3.667 1.00 0.00 C ATOM 75 O GLY A 5 -3.642 -9.064 -3.605 1.00 0.00 O ATOM 0 H GLY A 5 -7.669 -9.760 -3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.691 -10.593 -3.992 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.684 -9.559 -5.407 1.00 0.00 H new ATOM 79 N TRP A 6 -5.179 -7.492 -3.155 1.00 0.00 N ATOM 80 CA TRP A 6 -4.252 -6.557 -2.501 1.00 0.00 C ATOM 81 C TRP A 6 -3.836 -6.963 -1.076 1.00 0.00 C ATOM 82 O TRP A 6 -4.655 -7.436 -0.285 1.00 0.00 O ATOM 83 CB TRP A 6 -4.826 -5.138 -2.510 1.00 0.00 C ATOM 84 CG TRP A 6 -4.902 -4.452 -3.838 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.951 -4.522 -4.686 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.838 -3.793 -4.593 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.669 -3.823 -5.842 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.359 -3.405 -5.864 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.490 -3.468 -4.327 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.580 -2.760 -6.833 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.703 -2.797 -5.287 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.241 -2.449 -6.538 1.00 0.00 C ATOM 0 H TRP A 6 -6.142 -7.156 -3.182 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.337 -6.591 -3.092 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.830 -5.175 -2.088 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.222 -4.522 -1.843 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.874 -5.047 -4.489 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.345 -3.640 -6.584 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.055 -3.737 -3.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.002 -2.505 -7.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.677 -2.548 -5.058 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.628 -1.944 -7.270 1.00 0.00 H new ATOM 103 N GLU A 7 -2.572 -6.715 -0.727 1.00 0.00 N ATOM 104 CA GLU A 7 -1.990 -6.924 0.607 1.00 0.00 C ATOM 105 C GLU A 7 -0.851 -5.923 0.898 1.00 0.00 C ATOM 106 O GLU A 7 -0.138 -5.494 -0.015 1.00 0.00 O ATOM 107 CB GLU A 7 -1.540 -8.396 0.734 1.00 0.00 C ATOM 108 CG GLU A 7 -0.707 -8.816 1.961 1.00 0.00 C ATOM 109 CD GLU A 7 -1.327 -8.538 3.351 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.175 -7.625 3.501 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.947 -9.233 4.324 1.00 0.00 O ATOM 0 H GLU A 7 -1.893 -6.347 -1.394 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.746 -6.730 1.367 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.435 -9.017 0.715 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.962 -8.642 -0.157 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.506 -9.885 1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.255 -8.306 1.910 1.00 0.00 H new ATOM 118 N LYS A 8 -0.670 -5.547 2.171 1.00 0.00 N ATOM 119 CA LYS A 8 0.438 -4.690 2.632 1.00 0.00 C ATOM 120 C LYS A 8 1.794 -5.394 2.608 1.00 0.00 C ATOM 121 O LYS A 8 1.924 -6.550 3.022 1.00 0.00 O ATOM 122 CB LYS A 8 0.168 -4.117 4.033 1.00 0.00 C ATOM 123 CG LYS A 8 -0.727 -2.876 3.954 1.00 0.00 C ATOM 124 CD LYS A 8 -1.085 -2.306 5.335 1.00 0.00 C ATOM 125 CE LYS A 8 0.140 -1.718 6.050 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.222 -1.152 7.375 1.00 0.00 N ATOM 0 H LYS A 8 -1.297 -5.832 2.923 1.00 0.00 H new ATOM 0 HA LYS A 8 0.487 -3.869 1.917 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.309 -4.875 4.654 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.112 -3.859 4.513 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.222 -2.107 3.369 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.644 -3.129 3.423 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.845 -1.533 5.222 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.521 -3.093 5.950 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.895 -2.494 6.179 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.585 -0.940 5.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.628 -0.763 7.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.924 -0.395 7.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.624 -1.901 7.974 1.00 0.00 H new ATOM 140 N ARG A 9 2.815 -4.657 2.174 1.00 0.00 N ATOM 141 CA ARG A 9 4.229 -5.060 2.081 1.00 0.00 C ATOM 142 C ARG A 9 5.135 -3.994 2.710 1.00 0.00 C ATOM 143 O ARG A 9 4.684 -2.889 3.020 1.00 0.00 O ATOM 144 CB ARG A 9 4.618 -5.262 0.604 1.00 0.00 C ATOM 145 CG ARG A 9 3.711 -6.126 -0.289 1.00 0.00 C ATOM 146 CD ARG A 9 3.390 -7.550 0.189 1.00 0.00 C ATOM 147 NE ARG A 9 4.582 -8.285 0.660 1.00 0.00 N ATOM 148 CZ ARG A 9 4.781 -8.804 1.860 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.966 -8.619 2.862 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.837 -9.531 2.087 1.00 0.00 N ATOM 0 H ARG A 9 2.674 -3.698 1.856 1.00 0.00 H new ATOM 0 HA ARG A 9 4.359 -5.996 2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.692 -4.276 0.144 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.616 -5.699 0.582 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.768 -5.596 -0.423 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.178 -6.199 -1.271 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.659 -7.500 0.996 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.927 -8.105 -0.627 1.00 0.00 H new ATOM 0 HE ARG A 9 5.336 -8.406 -0.016 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.128 -8.051 2.739 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.167 -9.043 3.768 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.510 -9.700 1.340 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.991 -9.932 3.012 1.00 0.00 H new ATOM 164 N MET A 10 6.427 -4.300 2.854 1.00 0.00 N ATOM 165 CA MET A 10 7.420 -3.380 3.420 1.00 0.00 C ATOM 166 C MET A 10 8.841 -3.693 2.919 1.00 0.00 C ATOM 167 O MET A 10 9.283 -4.845 2.925 1.00 0.00 O ATOM 168 CB MET A 10 7.352 -3.422 4.959 1.00 0.00 C ATOM 169 CG MET A 10 8.232 -2.361 5.636 1.00 0.00 C ATOM 170 SD MET A 10 8.452 -2.568 7.427 1.00 0.00 S ATOM 171 CE MET A 10 6.788 -2.182 8.036 1.00 0.00 C ATOM 0 H MET A 10 6.818 -5.201 2.579 1.00 0.00 H new ATOM 0 HA MET A 10 7.182 -2.371 3.082 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.318 -3.281 5.274 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.658 -4.410 5.302 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.214 -2.370 5.162 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.797 -1.379 5.450 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.745 -2.353 9.112 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.557 -1.138 7.825 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.060 -2.823 7.537 1.00 0.00 H new ATOM 181 N PHE A 11 9.554 -2.649 2.494 1.00 0.00 N ATOM 182 CA PHE A 11 10.966 -2.671 2.100 1.00 0.00 C ATOM 183 C PHE A 11 11.968 -2.849 3.257 1.00 0.00 C ATOM 184 O PHE A 11 11.653 -2.549 4.411 1.00 0.00 O ATOM 185 CB PHE A 11 11.284 -1.415 1.275 1.00 0.00 C ATOM 186 CG PHE A 11 10.635 -1.356 -0.096 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.126 -2.147 -1.153 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.559 -0.479 -0.328 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.550 -2.052 -2.434 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.991 -0.376 -1.609 1.00 0.00 C ATOM 191 CZ PHE A 11 9.485 -1.163 -2.663 1.00 0.00 C ATOM 0 H PHE A 11 9.144 -1.719 2.411 1.00 0.00 H new ATOM 0 HA PHE A 11 11.098 -3.569 1.496 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.973 -0.539 1.844 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.365 -1.347 1.150 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.946 -2.828 -0.980 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.168 0.118 0.483 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.926 -2.662 -3.241 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.174 0.309 -1.784 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.047 -1.085 -3.647 1.00 0.00 H new ATOM 201 N ALA A 12 13.203 -3.265 2.956 1.00 0.00 N ATOM 202 CA ALA A 12 14.267 -3.459 3.954 1.00 0.00 C ATOM 203 C ALA A 12 14.668 -2.173 4.717 1.00 0.00 C ATOM 204 O ALA A 12 15.185 -2.250 5.835 1.00 0.00 O ATOM 205 CB ALA A 12 15.475 -4.072 3.234 1.00 0.00 C ATOM 0 H ALA A 12 13.498 -3.479 2.003 1.00 0.00 H new ATOM 0 HA ALA A 12 13.885 -4.124 4.728 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.283 -4.229 3.948 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.190 -5.027 2.794 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.811 -3.396 2.448 1.00 0.00 H new ATOM 211 N ASN A 13 14.409 -0.991 4.141 1.00 0.00 N ATOM 212 CA ASN A 13 14.610 0.324 4.772 1.00 0.00 C ATOM 213 C ASN A 13 13.461 0.765 5.716 1.00 0.00 C ATOM 214 O ASN A 13 13.547 1.836 6.323 1.00 0.00 O ATOM 215 CB ASN A 13 14.880 1.370 3.666 1.00 0.00 C ATOM 216 CG ASN A 13 13.731 1.557 2.685 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.597 1.172 2.962 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.998 2.172 1.545 1.00 0.00 N ATOM 0 H ASN A 13 14.042 -0.920 3.192 1.00 0.00 H new ATOM 0 HA ASN A 13 15.474 0.241 5.431 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.101 2.329 4.135 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.771 1.074 3.112 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.253 2.338 0.868 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.949 2.480 1.342 1.00 0.00 H new ATOM 224 N GLY A 14 12.382 -0.022 5.836 1.00 0.00 N ATOM 225 CA GLY A 14 11.204 0.293 6.658 1.00 0.00 C ATOM 226 C GLY A 14 10.093 1.086 5.950 1.00 0.00 C ATOM 227 O GLY A 14 9.259 1.695 6.624 1.00 0.00 O ATOM 0 H GLY A 14 12.302 -0.917 5.353 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.780 -0.641 7.027 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.532 0.860 7.529 1.00 0.00 H new ATOM 231 N THR A 15 10.048 1.082 4.612 1.00 0.00 N ATOM 232 CA THR A 15 9.035 1.793 3.806 1.00 0.00 C ATOM 233 C THR A 15 7.883 0.853 3.450 1.00 0.00 C ATOM 234 O THR A 15 8.119 -0.228 2.915 1.00 0.00 O ATOM 235 CB THR A 15 9.661 2.313 2.502 1.00 0.00 C ATOM 236 OG1 THR A 15 10.733 3.184 2.777 1.00 0.00 O ATOM 237 CG2 THR A 15 8.677 3.041 1.594 1.00 0.00 C ATOM 0 H THR A 15 10.727 0.575 4.043 1.00 0.00 H new ATOM 0 HA THR A 15 8.660 2.629 4.397 1.00 0.00 H new ATOM 0 HB THR A 15 10.004 1.422 1.976 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.539 2.660 2.970 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.193 3.378 0.695 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.869 2.364 1.317 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.265 3.902 2.120 1.00 0.00 H new ATOM 245 N VAL A 16 6.636 1.267 3.695 1.00 0.00 N ATOM 246 CA VAL A 16 5.427 0.449 3.466 1.00 0.00 C ATOM 247 C VAL A 16 4.840 0.763 2.085 1.00 0.00 C ATOM 248 O VAL A 16 4.844 1.915 1.638 1.00 0.00 O ATOM 249 CB VAL A 16 4.382 0.717 4.572 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.003 0.095 4.312 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.878 0.164 5.913 1.00 0.00 C ATOM 0 H VAL A 16 6.428 2.195 4.064 1.00 0.00 H new ATOM 0 HA VAL A 16 5.700 -0.606 3.500 1.00 0.00 H new ATOM 0 HB VAL A 16 4.265 1.801 4.584 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.334 0.334 5.139 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.592 0.496 3.385 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.102 -0.987 4.227 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.133 0.359 6.685 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.038 -0.911 5.826 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.816 0.650 6.183 1.00 0.00 H new ATOM 261 N TYR A 17 4.310 -0.265 1.419 1.00 0.00 N ATOM 262 CA TYR A 17 3.594 -0.163 0.142 1.00 0.00 C ATOM 263 C TYR A 17 2.530 -1.277 0.058 1.00 0.00 C ATOM 264 O TYR A 17 2.374 -2.091 0.972 1.00 0.00 O ATOM 265 CB TYR A 17 4.611 -0.247 -1.017 1.00 0.00 C ATOM 266 CG TYR A 17 5.316 -1.580 -1.220 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.406 -1.934 -0.399 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.926 -2.437 -2.273 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.112 -3.130 -0.635 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.621 -3.640 -2.504 1.00 0.00 C ATOM 271 CZ TYR A 17 6.726 -3.982 -1.691 1.00 0.00 C ATOM 272 OH TYR A 17 7.407 -5.139 -1.910 1.00 0.00 O ATOM 0 H TYR A 17 4.368 -1.223 1.763 1.00 0.00 H new ATOM 0 HA TYR A 17 3.077 0.794 0.068 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.093 0.007 -1.942 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.371 0.518 -0.857 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.701 -1.286 0.413 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.091 -2.169 -2.904 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.950 -3.395 -0.007 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.310 -4.300 -3.301 1.00 0.00 H new ATOM 0 HH TYR A 17 7.014 -5.611 -2.674 1.00 0.00 H new ATOM 282 N TYR A 18 1.791 -1.314 -1.050 1.00 0.00 N ATOM 283 CA TYR A 18 0.710 -2.261 -1.328 1.00 0.00 C ATOM 284 C TYR A 18 1.021 -3.066 -2.598 1.00 0.00 C ATOM 285 O TYR A 18 1.543 -2.519 -3.576 1.00 0.00 O ATOM 286 CB TYR A 18 -0.622 -1.500 -1.454 1.00 0.00 C ATOM 287 CG TYR A 18 -1.008 -0.695 -0.222 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.581 0.642 -0.089 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.792 -1.281 0.792 1.00 0.00 C ATOM 290 CE1 TYR A 18 -0.905 1.380 1.065 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.138 -0.538 1.937 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.683 0.791 2.082 1.00 0.00 C ATOM 293 OH TYR A 18 -1.997 1.507 3.195 1.00 0.00 O ATOM 0 H TYR A 18 1.936 -0.654 -1.814 1.00 0.00 H new ATOM 0 HA TYR A 18 0.623 -2.969 -0.503 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.561 -0.826 -2.308 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.416 -2.216 -1.668 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.002 1.102 -0.876 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.128 -2.302 0.691 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.558 2.397 1.171 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.752 -0.985 2.705 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.539 0.955 3.797 1.00 0.00 H new ATOM 303 N PHE A 19 0.685 -4.356 -2.598 1.00 0.00 N ATOM 304 CA PHE A 19 0.928 -5.282 -3.710 1.00 0.00 C ATOM 305 C PHE A 19 -0.266 -6.199 -3.989 1.00 0.00 C ATOM 306 O PHE A 19 -0.858 -6.737 -3.052 1.00 0.00 O ATOM 307 CB PHE A 19 2.205 -6.086 -3.445 1.00 0.00 C ATOM 308 CG PHE A 19 2.505 -7.111 -4.514 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.991 -6.655 -5.748 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.272 -8.487 -4.315 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.238 -7.557 -6.790 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.549 -9.397 -5.354 1.00 0.00 C ATOM 313 CZ PHE A 19 3.028 -8.933 -6.593 1.00 0.00 C ATOM 0 H PHE A 19 0.224 -4.800 -1.804 1.00 0.00 H new ATOM 0 HA PHE A 19 1.063 -4.687 -4.614 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.047 -5.399 -3.365 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.114 -6.591 -2.484 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.176 -5.601 -5.895 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.883 -8.841 -3.372 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.590 -7.196 -7.745 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.393 -10.454 -5.199 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.234 -9.632 -7.390 1.00 0.00 H new ATOM 323 N ASN A 20 -0.616 -6.395 -5.260 1.00 0.00 N ATOM 324 CA ASN A 20 -1.684 -7.297 -5.680 1.00 0.00 C ATOM 325 C ASN A 20 -1.105 -8.647 -6.135 1.00 0.00 C ATOM 326 O ASN A 20 -0.412 -8.724 -7.151 1.00 0.00 O ATOM 327 CB ASN A 20 -2.509 -6.614 -6.776 1.00 0.00 C ATOM 328 CG ASN A 20 -3.818 -7.350 -6.993 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.849 -8.549 -7.224 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.931 -6.664 -6.927 1.00 0.00 N ATOM 0 H ASN A 20 -0.157 -5.923 -6.039 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.345 -7.513 -4.841 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.709 -5.579 -6.497 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.940 -6.590 -7.706 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.827 -7.131 -7.069 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.902 -5.663 -6.734 1.00 0.00 H new ATOM 337 N HIS A 21 -1.416 -9.729 -5.414 1.00 0.00 N ATOM 338 CA HIS A 21 -0.887 -11.069 -5.711 1.00 0.00 C ATOM 339 C HIS A 21 -1.518 -11.715 -6.960 1.00 0.00 C ATOM 340 O HIS A 21 -0.907 -12.588 -7.580 1.00 0.00 O ATOM 341 CB HIS A 21 -1.019 -11.956 -4.459 1.00 0.00 C ATOM 342 CG HIS A 21 -2.319 -12.725 -4.337 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.582 -13.966 -4.928 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.383 -12.383 -3.554 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.805 -14.330 -4.504 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.311 -13.396 -3.681 1.00 0.00 N ATOM 0 H HIS A 21 -2.041 -9.703 -4.608 1.00 0.00 H new ATOM 0 HA HIS A 21 0.168 -10.965 -5.963 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.194 -12.668 -4.451 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.905 -11.327 -3.576 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.480 -11.492 -2.952 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.309 -15.243 -4.785 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.224 -13.430 -3.228 1.00 0.00 H new ATOM 354 N ILE A 22 -2.721 -11.275 -7.351 1.00 0.00 N ATOM 355 CA ILE A 22 -3.496 -11.801 -8.485 1.00 0.00 C ATOM 356 C ILE A 22 -3.047 -11.161 -9.808 1.00 0.00 C ATOM 357 O ILE A 22 -2.926 -11.843 -10.829 1.00 0.00 O ATOM 358 CB ILE A 22 -5.007 -11.548 -8.233 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.436 -12.122 -6.857 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.852 -12.149 -9.369 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.928 -11.995 -6.526 1.00 0.00 C ATOM 0 H ILE A 22 -3.200 -10.514 -6.869 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.320 -12.873 -8.568 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.179 -10.472 -8.217 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.162 -13.176 -6.821 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.864 -11.617 -6.078 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.908 -11.962 -9.175 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.570 -11.688 -10.316 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.678 -13.224 -9.423 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.121 -12.426 -5.544 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.212 -10.943 -6.522 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.514 -12.526 -7.277 1.00 0.00 H new ATOM 373 N THR A 23 -2.771 -9.853 -9.783 1.00 0.00 N ATOM 374 CA THR A 23 -2.474 -9.012 -10.961 1.00 0.00 C ATOM 375 C THR A 23 -1.021 -8.552 -11.108 1.00 0.00 C ATOM 376 O THR A 23 -0.650 -7.993 -12.142 1.00 0.00 O ATOM 377 CB THR A 23 -3.439 -7.818 -11.046 1.00 0.00 C ATOM 378 OG1 THR A 23 -3.040 -6.826 -10.130 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.896 -8.143 -10.719 1.00 0.00 C ATOM 0 H THR A 23 -2.746 -9.325 -8.911 1.00 0.00 H new ATOM 0 HA THR A 23 -2.632 -9.679 -11.809 1.00 0.00 H new ATOM 0 HB THR A 23 -3.391 -7.496 -12.086 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.654 -6.064 -10.185 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.499 -7.239 -10.806 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.266 -8.895 -11.416 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.963 -8.528 -9.701 1.00 0.00 H new ATOM 387 N ASN A 24 -0.192 -8.787 -10.084 1.00 0.00 N ATOM 388 CA ASN A 24 1.184 -8.297 -9.940 1.00 0.00 C ATOM 389 C ASN A 24 1.332 -6.756 -9.921 1.00 0.00 C ATOM 390 O ASN A 24 2.447 -6.240 -10.049 1.00 0.00 O ATOM 391 CB ASN A 24 2.129 -9.015 -10.926 1.00 0.00 C ATOM 392 CG ASN A 24 2.118 -10.525 -10.754 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.496 -11.061 -9.720 1.00 0.00 O ATOM 394 ND2 ASN A 24 1.730 -11.266 -11.768 1.00 0.00 N ATOM 0 H ASN A 24 -0.480 -9.357 -9.288 1.00 0.00 H new ATOM 0 HA ASN A 24 1.503 -8.569 -8.934 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.838 -8.768 -11.947 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.144 -8.645 -10.785 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.745 -12.283 -11.691 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.414 -10.824 -12.631 1.00 0.00 H new ATOM 401 N ALA A 25 0.234 -6.005 -9.754 1.00 0.00 N ATOM 402 CA ALA A 25 0.271 -4.551 -9.569 1.00 0.00 C ATOM 403 C ALA A 25 0.898 -4.148 -8.214 1.00 0.00 C ATOM 404 O ALA A 25 0.803 -4.881 -7.228 1.00 0.00 O ATOM 405 CB ALA A 25 -1.150 -3.999 -9.720 1.00 0.00 C ATOM 0 H ALA A 25 -0.709 -6.393 -9.744 1.00 0.00 H new ATOM 0 HA ALA A 25 0.914 -4.116 -10.334 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.137 -2.918 -9.585 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.528 -4.235 -10.714 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.798 -4.451 -8.969 1.00 0.00 H new ATOM 411 N SER A 26 1.496 -2.955 -8.149 1.00 0.00 N ATOM 412 CA SER A 26 2.072 -2.361 -6.929 1.00 0.00 C ATOM 413 C SER A 26 1.790 -0.859 -6.833 1.00 0.00 C ATOM 414 O SER A 26 1.778 -0.162 -7.852 1.00 0.00 O ATOM 415 CB SER A 26 3.584 -2.614 -6.825 1.00 0.00 C ATOM 416 OG SER A 26 4.282 -2.191 -7.989 1.00 0.00 O ATOM 0 H SER A 26 1.598 -2.354 -8.967 1.00 0.00 H new ATOM 0 HA SER A 26 1.581 -2.857 -6.092 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.979 -2.089 -5.956 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.762 -3.677 -6.663 1.00 0.00 H new ATOM 0 HG SER A 26 5.239 -2.369 -7.879 1.00 0.00 H new ATOM 422 N GLN A 27 1.602 -0.345 -5.614 1.00 0.00 N ATOM 423 CA GLN A 27 1.317 1.070 -5.344 1.00 0.00 C ATOM 424 C GLN A 27 1.802 1.519 -3.957 1.00 0.00 C ATOM 425 O GLN A 27 1.771 0.753 -2.994 1.00 0.00 O ATOM 426 CB GLN A 27 -0.201 1.336 -5.471 1.00 0.00 C ATOM 427 CG GLN A 27 -0.590 2.144 -6.719 1.00 0.00 C ATOM 428 CD GLN A 27 -0.097 3.595 -6.713 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.498 4.097 -5.765 1.00 0.00 O ATOM 430 NE2 GLN A 27 -0.324 4.333 -7.778 1.00 0.00 N ATOM 0 H GLN A 27 1.644 -0.913 -4.768 1.00 0.00 H new ATOM 0 HA GLN A 27 1.866 1.651 -6.085 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.727 0.381 -5.490 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.542 1.870 -4.584 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.192 1.642 -7.601 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.676 2.142 -6.814 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.817 3.936 -8.578 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.007 5.302 -7.804 1.00 0.00 H new ATOM 439 N PHE A 28 2.221 2.780 -3.853 1.00 0.00 N ATOM 440 CA PHE A 28 2.508 3.449 -2.581 1.00 0.00 C ATOM 441 C PHE A 28 1.274 4.038 -1.880 1.00 0.00 C ATOM 442 O PHE A 28 1.212 4.107 -0.651 1.00 0.00 O ATOM 443 CB PHE A 28 3.633 4.479 -2.755 1.00 0.00 C ATOM 444 CG PHE A 28 5.009 3.868 -2.940 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.762 3.461 -1.820 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.543 3.707 -4.234 1.00 0.00 C ATOM 447 CE1 PHE A 28 7.043 2.910 -1.995 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.824 3.150 -4.407 1.00 0.00 C ATOM 449 CZ PHE A 28 7.576 2.754 -3.287 1.00 0.00 C ATOM 0 H PHE A 28 2.374 3.378 -4.665 1.00 0.00 H new ATOM 0 HA PHE A 28 2.854 2.672 -1.899 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.407 5.106 -3.617 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.651 5.132 -1.882 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.354 3.573 -0.826 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.968 4.012 -5.096 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.620 2.605 -1.134 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.229 3.027 -5.400 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.561 2.331 -3.419 1.00 0.00 H new ATOM 459 N GLU A 29 0.273 4.439 -2.671 1.00 0.00 N ATOM 460 CA GLU A 29 -1.047 4.880 -2.206 1.00 0.00 C ATOM 461 C GLU A 29 -1.971 3.680 -1.913 1.00 0.00 C ATOM 462 O GLU A 29 -1.939 2.672 -2.625 1.00 0.00 O ATOM 463 CB GLU A 29 -1.647 5.830 -3.260 1.00 0.00 C ATOM 464 CG GLU A 29 -3.008 6.418 -2.851 1.00 0.00 C ATOM 465 CD GLU A 29 -3.538 7.508 -3.812 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.665 8.010 -3.577 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.855 7.886 -4.797 1.00 0.00 O ATOM 0 H GLU A 29 0.362 4.466 -3.687 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.944 5.417 -1.263 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.948 6.646 -3.442 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.761 5.291 -4.201 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.739 5.611 -2.795 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.923 6.841 -1.850 1.00 0.00 H new ATOM 474 N ARG A 30 -2.821 3.785 -0.883 1.00 0.00 N ATOM 475 CA ARG A 30 -3.780 2.733 -0.501 1.00 0.00 C ATOM 476 C ARG A 30 -4.777 2.442 -1.654 1.00 0.00 C ATOM 477 O ARG A 30 -5.435 3.377 -2.121 1.00 0.00 O ATOM 478 CB ARG A 30 -4.405 3.123 0.852 1.00 0.00 C ATOM 479 CG ARG A 30 -5.465 2.146 1.381 1.00 0.00 C ATOM 480 CD ARG A 30 -6.885 2.562 0.965 1.00 0.00 C ATOM 481 NE ARG A 30 -7.717 1.411 0.587 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.246 0.487 1.361 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.033 0.420 2.644 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.015 -0.422 0.842 1.00 0.00 N ATOM 0 H ARG A 30 -2.865 4.609 -0.284 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.290 1.772 -0.348 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.609 3.208 1.592 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.858 4.110 0.755 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.255 1.144 1.006 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.404 2.098 2.468 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.360 3.096 1.788 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.827 3.256 0.126 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.911 1.315 -0.410 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.430 1.106 3.097 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.470 -0.319 3.196 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.206 -0.417 -0.160 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.428 -1.141 1.436 1.00 0.00 H new ATOM 498 N PRO A 31 -4.894 1.186 -2.138 1.00 0.00 N ATOM 499 CA PRO A 31 -5.632 0.833 -3.360 1.00 0.00 C ATOM 500 C PRO A 31 -7.162 0.852 -3.216 1.00 0.00 C ATOM 501 O PRO A 31 -7.706 0.702 -2.121 1.00 0.00 O ATOM 502 CB PRO A 31 -5.122 -0.562 -3.746 1.00 0.00 C ATOM 503 CG PRO A 31 -4.779 -1.178 -2.394 1.00 0.00 C ATOM 504 CD PRO A 31 -4.212 0.008 -1.626 1.00 0.00 C ATOM 0 HA PRO A 31 -5.448 1.583 -4.129 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.881 -1.139 -4.273 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.251 -0.509 -4.400 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.658 -1.596 -1.904 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.053 -1.985 -2.488 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.381 -0.105 -0.555 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.135 0.087 -1.772 1.00 0.00 H new